(4R)-N-(3-chloro-4-methoxyphenyl)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamide

• ChemBase编号: 224014
• 分子式: C31H46ClNO4
• 平均质量: 532.15424
• 单一同位素质量: 531.31153664
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@@H]3O)C[C@@H](CC4)O)C)CC2)CC[C@@H]1[C@@H](CCC(=O)Nc1cc(c(cc1)OC)Cl)C)C
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C31H46ClNO4/c1-18(5-10-28(36)33-20-6-9-27(37-4)25(32)17-20)22-7-8-23-29-24(12-14-31(22,23)3)30(2)13-11-21(34)15-19(30)16-26(29)35/h6,9,17-19,21-24,26,29,34-35H,5,7-8,10-16H2,1-4H3,(H,33,36)/t18-,19+,21-,22-,23+,24+,26+,29+,30+,31-/m1/s1
• InChIKey: SHSSKFDXJNEESW-HJVGHKCNSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-(3-chloro-4-methoxyphenyl)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide
• IUPAC传统名: (4R)-N-(3-chloro-4-methoxyphenyl)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide

登记号

• PubChem SID: 164279924
• PubChem CID: 49652665

理论计算性质

• Acid pKa: 14.426308
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 5.593981
• LogD (pH = 7.4): 5.593981
• Log P: 5.593981
• 摩尔折射率: 148.8191 cm^3
• 极化性: 58.453205 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds